[HTML][HTML] Stereoelectronic power of oxygen in control of chemical reactivity: the anomeric effect is not alone

IV Alabugin, L Kuhn, MG Medvedev… - Chemical Society …, 2021 - pubs.rsc.org
Although carbon is the central element of organic chemistry, oxygen is the central element of
stereoelectronic control in organic chemistry. Generally, a molecule with a C–O bond has …

A million crystal structures: The whole is greater than the sum of its parts

R Taylor, PA Wood - Chemical reviews, 2019 - ACS Publications
The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …

[HTML][HTML] Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors

P Beroza, JJ Crawford, O Ganichkin… - Nature …, 2022 - nature.com
With the ever-increasing number of synthesis-on-demand compounds for drug lead
discovery, there is a great need for efficient search technologies. We present the successful …

Better informed distance geometry: using what we know to improve conformation generation

S Riniker, GA Landrum - Journal of chemical information and …, 2015 - ACS Publications
Small organic molecules are often flexible, ie, they can adopt a variety of low-energy
conformations in solution that exist in equilibrium with each other. Two main search …

A survey of the role of noncovalent sulfur interactions in drug design

BR Beno, KS Yeung, MD Bartberger… - Journal of medicinal …, 2015 - ACS Publications
Electron deficient, bivalent sulfur atoms have two areas of positive electrostatic potential, a
consequence of the low-lying σ* orbitals of the C–S bond that are available for interaction …

Profound Methyl Effects in Drug Discovery and a Call for New C H Methylation Reactions

H Schönherr, T Cernak - Angewandte Chemie International …, 2013 - Wiley Online Library
The methyl group is one of the most commonly occurring carbon fragments in small‐
molecule drugs. This simplest alkyl fragment appears in more than 67% of the top‐selling …

Rapid structure determination of microcrystalline molecular compounds using electron diffraction

T Gruene, JTC Wennmacher… - Angewandte Chemie …, 2018 - Wiley Online Library
Chemists of all fields currently publish about 50 000 crystal structures per year, the vast
majority of which are X‐ray structures. We determined two molecular structures by …

[图书][B] New frontiers in organoselenium compounds

EJ Lenardão, C Santi, L Sancineto - 2018 - Springer
The book New frontiers on organoselenium compounds, by Lenardão, Santi, and Sancineto,
is destined to become an extremely useful and valuable source for students and researchers …

Conformation generation: the state of the art

PCD Hawkins - Journal of chemical information and modeling, 2017 - ACS Publications
The generation of conformations for small molecules is a problem of continuing interest in
cheminformatics and computational drug discovery. This review will present an overview of …

[图书][B] Stereoelectronic effects: a bridge between structure and reactivity

IV Alabugin - 2016 - books.google.com
Stereoelectronic Effects illustrates the utility of stereoelectronic concepts using structure and
reactivity of organic molecules An advanced textbook that provides an up-to-date overview …